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CHEMDIV-ZINC03909491

 MMsINC code: MMs00920533
Type: Neutral
Formula: C21H20N2O3
SMILES:   o1nc(c2CCc3cc(OC)ccc3-c12)C(=O)NC(C)c1ccccc1
InChI:   InChI=1/C21H20N2O3/c1-13(14-6-4-3-5-7-14)22-21(24)19-18-10-8-15-12-16(25-2)9-11-17(15)20(18)26-23-19/h3-7,9,11-13H,8,10H2,1-2H3,(H,22,24)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=95.6681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.402 g/mol  logS: -5.4033  SlogP: 4.03524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0335502  Sterimol/B1: 2.13829  Sterimol/B2: 3.01596  Sterimol/B3: 5.3009
  Sterimol/B4: 6.00028  Sterimol/L: 20.1864 
 
 Surface and Volume Properties
  Accessible surface: 619.558  Positive charged surface: 394.603  Negative charged surface: 224.956  Volume: 334.5
  Hydrophobic surface: 526.161  Hydrophilic surface: 93.397
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.